2,4,6-Trimethylphenylboronic acid

Introduction

CAS No. :	5980-97-2	MDL No. :	MFCD00236060
Formula :	C9H13BO2	Boiling Point :	-
Linear Structure Formula :	(C6H2(CH3)3)B(OH)2	InChI Key :	BZXQRXJJJUZZAJ-UHFFFAOYSA-N
M.W :	164.01	Pubchem ID :	292184
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	51.17
TPSA :	40.46 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.94 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.92
Log Po/w (WLOGP) :	0.29
Log Po/w (MLOGP) :	1.26
Log Po/w (SILICOS-IT) :	0.63
Consensus Log Po/w :	0.82

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.37
Solubility :	0.699 mg/ml ; 0.00426 mol/l
Class :	Soluble
Log S (Ali) :	-2.39
Solubility :	0.663 mg/ml ; 0.00404 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.44
Solubility :	0.594 mg/ml ; 0.00362 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.53

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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